methyl 2-[4-[4-(butanoylamino)phenyl]piperazin-1-yl]-2-phenylacetate

C23H29N3O3 — CID 16666781

IUPACmethyl 2-[4-[4-(butanoylamino)phenyl]piperazin-1-yl]-2-phenylacetate
SMILESCCCC(=O)Nc1ccc(N2CCN(C(C(=O)OC)c3ccccc3)CC2)cc1
InChIInChI=1S/C23H29N3O3/c1-3-7-21(27)24-19-10-12-20(13-11-19)25-14-16-26(17-15-25)22(23(28)29-2)18-8-5-4-6-9-18/h4-6,8-13,22H,3,7,14-17H2,1-2H3,(H,24,27)
InChIKeyYTCBJRASVGBQLA-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.46
Rot. Bonds7

About methyl 2-[4-[4-(butanoylamino)phenyl]piperazin-1-yl]-2-phenylacetate

methyl 2-[4-[4-(butanoylamino)phenyl]piperazin-1-yl]-2-phenylacetate (PubChem CID 16666781) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is methyl 2-[4-[4-(butanoylamino)phenyl]piperazin-1-yl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(butanoylamino)phenyl]piperazin-1-yl]-2-phenylacetate
PubChem CID16666781
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Namemethyl 2-[4-[4-(butanoylamino)phenyl]piperazin-1-yl]-2-phenylacetate
SMILESCCCC(=O)Nc1ccc(N2CCN(C(C(=O)OC)c3ccccc3)CC2)cc1
InChIInChI=1S/C23H29N3O3/c1-3-7-21(27)24-19-10-12-20(13-11-19)25-14-16-26(17-15-25)22(23(28)29-2)18-8-5-4-6-9-18/h4-6,8-13,22H,3,7,14-17H2,1-2H3,(H,24,27)
InChIKeyYTCBJRASVGBQLA-UHFFFAOYSA-N
XLogP3.46
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[4-[(2-methylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate
CID 16666631
methyl 2-[4-[4-[(3-ethylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate
CID 58870690
methyl 2-[4-[4-[(2-isocyanobenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate
CID 58870781
methyl 2-phenyl-2-[4-[4-[(2-phenylbenzoyl)amino]phenyl]piperazin-1-yl]acetate
CID 22499399
N-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-N'-(4-propoxyphenyl)pentanediamide
CID 5116288
methyl (2S)-2-(4-fluorophenyl)-2-(4-phenylpiperazin-1-yl)acetate
CID 7327391
methyl 2-(4-fluorophenyl)-2-(4-phenylpiperazin-1-yl)acetate bromide
CID 43831496
N-[4-(azepan-1-yl)phenyl]butanamide
CID 60593025
N-[4-(4-methoxypiperidin-1-yl)phenyl]butanamide
CID 90595801
4-(2-methoxy-2-oxo-1-phenylethyl)piperazine-1-carboxylic acid
CID 22353154
N-[4-(4-oxopiperidin-1-yl)phenyl]butanamide
CID 22220544
2-[4-(4-benzamidophenyl)piperazin-1-yl]-2-phenylacetic acid
CID 69324155

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(butanoylamino)phenyl]piperazin-1-yl]-2-phenylacetate?
The IUPAC name of methyl 2-[4-[4-(butanoylamino)phenyl]piperazin-1-yl]-2-phenylacetate (CID 16666781) is methyl 2-[4-[4-(butanoylamino)phenyl]piperazin-1-yl]-2-phenylacetate.
What is the SMILES notation for methyl 2-[4-[4-(butanoylamino)phenyl]piperazin-1-yl]-2-phenylacetate?
The canonical SMILES for methyl 2-[4-[4-(butanoylamino)phenyl]piperazin-1-yl]-2-phenylacetate is CCCC(=O)Nc1ccc(N2CCN(C(C(=O)OC)c3ccccc3)CC2)cc1.
What is the InChIKey of methyl 2-[4-[4-(butanoylamino)phenyl]piperazin-1-yl]-2-phenylacetate?
The InChIKey is YTCBJRASVGBQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-3-7-21(27)24-19-10-12-20(13-11-19)25-14-16-26(17-15-25)22(23(28)29-2)18-8-5-4-6-9-18/h4-6,8-13,22H,3,7,14-17H2,1-2H3,(H,24,27).
What are the key properties of methyl 2-[4-[4-(butanoylamino)phenyl]piperazin-1-yl]-2-phenylacetate?
methyl 2-[4-[4-(butanoylamino)phenyl]piperazin-1-yl]-2-phenylacetate has a molecular weight of 395.50 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(butanoylamino)phenyl]piperazin-1-yl]-2-phenylacetate is sourced from PubChem (CID 16666781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).